ACCESSION: MSBNK-Eawag-EQ332901
RECORD_TITLE: Tilidine; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3329
CH$NAME: Tilidine
CH$NAME: ethyl (2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H23NO2
CH$EXACT_MASS: 273.17288
CH$SMILES: O=C(OCC)C2(c1ccccc1)[C@@H](\C=C/CC2)N(C)C
CH$IUPAC: InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17?/m1/s1
CH$LINK: CAS
51931-66-9
CH$LINK: PUBCHEM
CID:98526
CH$LINK: INCHIKEY
WDEFBBTXULIOBB-LDCVWXEPSA-N
CH$LINK: CHEMSPIDER
88977
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 274.1803
MS$FOCUSED_ION: PRECURSOR_M/Z 274.1802
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-05fr-0690000000-49faa208815a61a0006b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0384 C6H5+ 1 77.0386 -2.55
79.0542 C6H7+ 1 79.0542 -0.46
98.0965 C6H12N+ 1 98.0964 0.55
111.0803 C7H11O+ 1 111.0804 -1.72
115.0537 C9H7+ 1 115.0542 -4.84
119.0854 C9H11+ 1 119.0855 -0.81
129.0699 C10H9+ 1 129.0699 0.49
151.0754 C9H11O2+ 1 151.0754 0.09
155.0856 C12H11+ 1 155.0855 0.15
156.0933 C12H12+ 1 156.0934 -0.65
157.1012 C12H13+ 1 157.1012 0.4
173.0598 C11H9O2+ 1 173.0597 0.54
177.0909 C11H13O2+ 1 177.091 -0.37
183.0805 C13H11O+ 1 183.0804 0.27
185.1326 C14H17+ 1 185.1325 0.88
201.091 C13H13O2+ 1 201.091 -0.18
201.1273 C14H17O+ 1 201.1274 -0.36
229.1224 C15H17O2+ 1 229.1223 0.41
274.1801 C17H24NO2+ 1 274.1802 -0.06
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
77.0384 4788322.5 5
79.0542 6350231 6
98.0965 4275947.5 4
111.0803 2930399.5 3
115.0537 985531.4 1
119.0854 3259843 3
129.0699 3425331.8 3
151.0754 2618749.5 2
155.0856 777826496 836
156.0933 3004892.8 3
157.1012 8466393 9
173.0598 2010070.1 2
177.0909 1827754.2 1
183.0805 35334672 38
185.1326 1682617 1
201.091 25094958 26
201.1273 4477243.5 4
229.1224 239424960 257
274.1801 928866432 999
//
